GENERAL INFO

Title: 000136372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -650.484113360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2050 -2.4741 0.1005 2.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3145 -78.1144 -102.2038 -1.0906 1.1739 0.6295

JOB |

Energies

Energy Value Units
SCF Done: -650.484118364 Eh
Zero-point correction 0.242901 Eh
Thermal correction to Energy 0.256926 Eh
Thermal correction to Enthalpy 0.257870 Eh
Thermal correction to Gibbs Free Energy 0.200473 Eh
Sum of electronic and zero-point Energies -650.241217 Eh
Sum of electronic and thermal Energies -650.227193 Eh
Sum of electronic and thermal Enthalpies -650.226249 Eh
Sum of electronic and thermal Free Energies -650.283645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 2.4719 0.1139 2.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3208 -78.3148 -102.2243 -1.0487 -1.0943 -0.5390

Report data Creative Commons License
This HTML file Creative Commons License